CID 509290

Schembl7486069

Structural Information

Molecular Formula
C17H12N4O4S2
SMILES
C1=CSC(=C1)CCNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O
InChI
InChI=1S/C17H12N4O4S2/c22-13(9-3-4-11-12(8-9)15(24)25-14(11)23)19-17-21-20-16(27-17)18-6-5-10-2-1-7-26-10/h1-4,7-8H,5-6H2,(H,18,20)(H,19,21,22)
InChIKey
AISUTKQGNUCTMA-UHFFFAOYSA-N
Compound name
1,3-dioxo-N-[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

400.03 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03728 189.1
[M+Na]+ 423.01922 200.0
[M-H]- 399.02272 200.3
[M+NH4]+ 418.06382 203.4
[M+K]+ 438.99316 196.2
[M+H-H2O]+ 383.02726 184.4
[M+HCOO]- 445.02820 205.5
[M+CH3COO]- 459.04385 200.6
[M+Na-2H]- 421.00467 188.2
[M]+ 400.02945 197.1
[M]- 400.03055 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe